N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine

C27H36F3N — CID 70242553

IUPACN-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
SMILESCCCN(CCCc1ccc(C2CCCCC2C(F)(F)F)cc1)CCc1ccccc1
InChIInChI=1S/C27H36F3N/c1-2-19-31(21-18-22-9-4-3-5-10-22)20-8-11-23-14-16-24(17-15-23)25-12-6-7-13-26(25)27(28,29)30/h3-5,9-10,14-17,25-26H,2,6-8,11-13,18-21H2,1H3
InChIKeyUJDNPZGBNKJGEO-UHFFFAOYSA-N
MW431.59 g/mol
LogP7.41
Rot. Bonds10

About N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine

N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine (PubChem CID 70242553) has the molecular formula C27H36F3N and a molecular weight of 431.59 g/mol. Its IUPAC name is N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
PubChem CID70242553
Molecular FormulaC27H36F3N
Molecular Weight431.59 g/mol
Exact Mass431.28
IUPAC NameN-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
SMILESCCCN(CCCc1ccc(C2CCCCC2C(F)(F)F)cc1)CCc1ccccc1
InChIInChI=1S/C27H36F3N/c1-2-19-31(21-18-22-9-4-3-5-10-22)20-8-11-23-14-16-24(17-15-23)25-12-6-7-13-26(25)27(28,29)30/h3-5,9-10,14-17,25-26H,2,6-8,11-13,18-21H2,1H3
InChIKeyUJDNPZGBNKJGEO-UHFFFAOYSA-N
XLogP7.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine?
The IUPAC name of N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine (CID 70242553) is N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine.
What is the SMILES notation for N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine?
The canonical SMILES for N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine is CCCN(CCCc1ccc(C2CCCCC2C(F)(F)F)cc1)CCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine?
The InChIKey is UJDNPZGBNKJGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N/c1-2-19-31(21-18-22-9-4-3-5-10-22)20-8-11-23-14-16-24(17-15-23)25-12-6-7-13-26(25)27(28,29)30/h3-5,9-10,14-17,25-26H,2,6-8,11-13,18-21H2,1H3.
What are the key properties of N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine?
N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine has a molecular weight of 431.59 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine is sourced from PubChem (CID 70242553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).