4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine

C17H22F6N2 — CID 89119274

IUPAC4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine
SMILESC=C(NCC1CCC(N)CC1)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C17H22F6N2/c1-10(25-9-11-2-4-15(24)5-3-11)12-6-13(16(18,19)20)8-14(7-12)17(21,22)23/h6-7,11,13,15,25H,1-5,8-9,24H2
InChIKeyKEBGZZVIKLINCA-UHFFFAOYSA-N
MW368.37 g/mol
LogP4.60
Rot. Bonds4

About 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine

4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine (PubChem CID 89119274) has the molecular formula C17H22F6N2 and a molecular weight of 368.37 g/mol. Its IUPAC name is 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine
PubChem CID89119274
Molecular FormulaC17H22F6N2
Molecular Weight368.37 g/mol
Exact Mass368.17
IUPAC Name4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine
SMILESC=C(NCC1CCC(N)CC1)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C17H22F6N2/c1-10(25-9-11-2-4-15(24)5-3-11)12-6-13(16(18,19)20)8-14(7-12)17(21,22)23/h6-7,11,13,15,25H,1-5,8-9,24H2
InChIKeyKEBGZZVIKLINCA-UHFFFAOYSA-N
XLogP4.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine?
The IUPAC name of 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine (CID 89119274) is 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine is C=C(NCC1CCC(N)CC1)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1.
What is the InChIKey of 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine?
The InChIKey is KEBGZZVIKLINCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6N2/c1-10(25-9-11-2-4-15(24)5-3-11)12-6-13(16(18,19)20)8-14(7-12)17(21,22)23/h6-7,11,13,15,25H,1-5,8-9,24H2.
What are the key properties of 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine?
4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine has a molecular weight of 368.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine is sourced from PubChem (CID 89119274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).