N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine

C35H32F6N2 — CID 177435383

IUPACN-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine
SMILESCC(C)N(CNc1ccc2ccccc2c1-c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2ccccc12)C(C)C
InChIInChI=1S/C35H32F6N2/c1-21(2)43(22(3)4)20-42-31-16-14-24-10-6-8-12-29(24)33(31)32-28-11-7-5-9-23(28)13-15-30(32)25-17-26(34(36,37)38)19-27(18-25)35(39,40)41/h5-19,21-22,42H,20H2,1-4H3
InChIKeyGWGLVQBVQFFQBD-UHFFFAOYSA-N
MW594.64 g/mol
LogP10.85
Rot. Bonds7

About N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine

N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine (PubChem CID 177435383) has the molecular formula C35H32F6N2 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine.

Molecular Properties

Compound NameN-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine
PubChem CID177435383
Molecular FormulaC35H32F6N2
Molecular Weight594.64 g/mol
Exact Mass594.25
IUPAC NameN-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine
SMILESCC(C)N(CNc1ccc2ccccc2c1-c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2ccccc12)C(C)C
InChIInChI=1S/C35H32F6N2/c1-21(2)43(22(3)4)20-42-31-16-14-24-10-6-8-12-29(24)33(31)32-28-11-7-5-9-23(28)13-15-30(32)25-17-26(34(36,37)38)19-27(18-25)35(39,40)41/h5-19,21-22,42H,20H2,1-4H3
InChIKeyGWGLVQBVQFFQBD-UHFFFAOYSA-N
XLogP10.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-amine
CID 132519351
4-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-1-amine
CID 162717087
bis(3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);tin(4+)
CID 101387400
1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene
CID 172555386
N-ethyl-1-[2-(ethylamino)naphthalen-1-yl]naphthalen-2-amine
CID 13346234
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
N',N'-ditert-butyl-N-[1-[2-[2-(ditert-butylamino)ethylamino]naphthalen-1-yl]naphthalen-2-yl]ethane-1,2-diamine
CID 58761650
2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-naphthalen-1-ylphenyl)naphthalene
CID 169293839
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
2-naphthalen-2-yl-1-(2-naphthalen-2-ylnaphthalen-1-yl)naphthalene
CID 10744186
17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide
CID 154686576
3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene
CID 175746601

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine?
The IUPAC name of N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine (CID 177435383) is N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine.
What is the SMILES notation for N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine?
The canonical SMILES for N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine is CC(C)N(CNc1ccc2ccccc2c1-c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2ccccc12)C(C)C.
What is the InChIKey of N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine?
The InChIKey is GWGLVQBVQFFQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F6N2/c1-21(2)43(22(3)4)20-42-31-16-14-24-10-6-8-12-29(24)33(31)32-28-11-7-5-9-23(28)13-15-30(32)25-17-26(34(36,37)38)19-27(18-25)35(39,40)41/h5-19,21-22,42H,20H2,1-4H3.
What are the key properties of N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine?
N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine has a molecular weight of 594.64 g/mol, XLogP of 10.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine is sourced from PubChem (CID 177435383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).