N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

C34H28F12N2 — CID 139171038

IUPACN,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccc(CN(CCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H28F12N2/c35-31(36,37)27-9-1-23(2-10-27)19-47(20-24-3-11-28(12-4-24)32(38,39)40)17-18-48(21-25-5-13-29(14-6-25)33(41,42)43)22-26-7-15-30(16-8-26)34(44,45)46/h1-16H,17-22H2
InChIKeyLIBQBESAPCGREW-UHFFFAOYSA-N
MW692.59 g/mol
LogP10.47
Rot. Bonds11

About N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 139171038) has the molecular formula C34H28F12N2 and a molecular weight of 692.59 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID139171038
Molecular FormulaC34H28F12N2
Molecular Weight692.59 g/mol
Exact Mass692.21
IUPAC NameN,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccc(CN(CCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H28F12N2/c35-31(36,37)27-9-1-23(2-10-27)19-47(20-24-3-11-28(12-4-24)32(38,39)40)17-18-48(21-25-5-13-29(14-6-25)33(41,42)43)22-26-7-15-30(16-8-26)34(44,45)46/h1-16H,17-22H2
InChIKeyLIBQBESAPCGREW-UHFFFAOYSA-N
XLogP10.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.59
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80679836
N',N'-diethyl-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethane-1,2-diamine
CID 142134445
N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 154621355
1-[4-(trifluoromethyl)phenyl]-N,N-bis(trimethylsilyl)methanamine
CID 100995079
N-methyl-1-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 570902
N-amino-N-[[4-(trifluoromethyl)phenyl]methyl]formamide
CID 87961063
4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 171614623
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413
N'-pentan-3-yl-N'-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 63761738
2-[pentan-3-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethanol
CID 62013930
N'-cyclohexyl-N'-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 63761871
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (CID 139171038) is N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is FC(F)(F)c1ccc(CN(CCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is LIBQBESAPCGREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F12N2/c35-31(36,37)27-9-1-23(2-10-27)19-47(20-24-3-11-28(12-4-24)32(38,39)40)17-18-48(21-25-5-13-29(14-6-25)33(41,42)43)22-26-7-15-30(16-8-26)34(44,45)46/h1-16H,17-22H2.
What are the key properties of N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 692.59 g/mol, XLogP of 10.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 139171038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).