N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine

C13H25F3N2 — CID 64754071

IUPACN',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine
SMILESCN(C)CCCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H25F3N2/c1-18(2)10-4-3-9-17-12-7-5-11(6-8-12)13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyYRQLBNLGFCAEPK-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.04
Rot. Bonds6

About N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine

N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine (PubChem CID 64754071) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine
PubChem CID64754071
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC NameN',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine
SMILESCN(C)CCCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H25F3N2/c1-18(2)10-4-3-9-17-12-7-5-11(6-8-12)13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyYRQLBNLGFCAEPK-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine?
The IUPAC name of N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine (CID 64754071) is N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine?
The canonical SMILES for N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine is CN(C)CCCCNC1CCC(C(F)(F)F)CC1.
What is the InChIKey of N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine?
The InChIKey is YRQLBNLGFCAEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2/c1-18(2)10-4-3-9-17-12-7-5-11(6-8-12)13(14,15)16/h11-12,17H,3-10H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine?
N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine has a molecular weight of 266.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butane-1,4-diamine is sourced from PubChem (CID 64754071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).