4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline

C22H25ClF3NO — CID 121318858

IUPAC4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline
SMILESCOc1ccc(C2CCC(CC(Nc3ccc(Cl)cc3)C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H25ClF3NO/c1-28-20-12-6-17(7-13-20)16-4-2-15(3-5-16)14-21(22(24,25)26)27-19-10-8-18(23)9-11-19/h6-13,15-16,21,27H,2-5,14H2,1H3
InChIKeyCCNCNNJDIHYKBD-UHFFFAOYSA-N
MW411.90 g/mol
LogP7.06
Rot. Bonds6

About 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline

4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline (PubChem CID 121318858) has the molecular formula C22H25ClF3NO and a molecular weight of 411.90 g/mol. Its IUPAC name is 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline
PubChem CID121318858
Molecular FormulaC22H25ClF3NO
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline
SMILESCOc1ccc(C2CCC(CC(Nc3ccc(Cl)cc3)C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H25ClF3NO/c1-28-20-12-6-17(7-13-20)16-4-2-15(3-5-16)14-21(22(24,25)26)27-19-10-8-18(23)9-11-19/h6-13,15-16,21,27H,2-5,14H2,1H3
InChIKeyCCNCNNJDIHYKBD-UHFFFAOYSA-N
XLogP7.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.90
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline?
The IUPAC name of 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline (CID 121318858) is 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline.
What is the SMILES notation for 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline?
The canonical SMILES for 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline is COc1ccc(C2CCC(CC(Nc3ccc(Cl)cc3)C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline?
The InChIKey is CCNCNNJDIHYKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO/c1-28-20-12-6-17(7-13-20)16-4-2-15(3-5-16)14-21(22(24,25)26)27-19-10-8-18(23)9-11-19/h6-13,15-16,21,27H,2-5,14H2,1H3.
What are the key properties of 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline?
4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline has a molecular weight of 411.90 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline is sourced from PubChem (CID 121318858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).