1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol

C20H16ClF9N2O — CID 87158487

IUPAC1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol
SMILESNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1Cl
InChIInChI=1S/C20H16ClF9N2O/c21-15-8-14(2-1-10(15)9-31)32-4-3-17(16(32)33,20(28,29)30)11-5-12(18(22,23)24)7-13(6-11)19(25,26)27/h1-2,5-8,16,33H,3-4,9,31H2
InChIKeyJPGZNSGRRCLYIK-UHFFFAOYSA-N
MW506.80 g/mol
LogP5.87
Rot. Bonds3

About 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol

1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol (PubChem CID 87158487) has the molecular formula C20H16ClF9N2O and a molecular weight of 506.80 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol
PubChem CID87158487
Molecular FormulaC20H16ClF9N2O
Molecular Weight506.80 g/mol
Exact Mass506.08
IUPAC Name1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol
SMILESNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1Cl
InChIInChI=1S/C20H16ClF9N2O/c21-15-8-14(2-1-10(15)9-31)32-4-3-17(16(32)33,20(28,29)30)11-5-12(18(22,23)24)7-13(6-11)19(25,26)27/h1-2,5-8,16,33H,3-4,9,31H2
InChIKeyJPGZNSGRRCLYIK-UHFFFAOYSA-N
XLogP5.87
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol?
The IUPAC name of 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol (CID 87158487) is 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol is NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1Cl.
What is the InChIKey of 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol?
The InChIKey is JPGZNSGRRCLYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF9N2O/c21-15-8-14(2-1-10(15)9-31)32-4-3-17(16(32)33,20(28,29)30)11-5-12(18(22,23)24)7-13(6-11)19(25,26)27/h1-2,5-8,16,33H,3-4,9,31H2.
What are the key properties of 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol?
1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol has a molecular weight of 506.80 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol is sourced from PubChem (CID 87158487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).