(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride

C18H18Cl3F3N2 — CID 87635490

IUPAC(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(N2CC[C@H](NCc3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C18H17Cl2F3N2.ClH/c19-14-4-1-12(17(20)9-14)10-24-15-7-8-25(11-15)16-5-2-13(3-6-16)18(21,22)23;/h1-6,9,15,24H,7-8,10-11H2;1H/t15-;/m0./s1
InChIKeyQJRDWJYQALNTAV-RSAXXLAASA-N
MW425.71 g/mol
LogP5.80
Rot. Bonds4

About (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride

(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 87635490) has the molecular formula C18H18Cl3F3N2 and a molecular weight of 425.71 g/mol. Its IUPAC name is (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
PubChem CID87635490
Molecular FormulaC18H18Cl3F3N2
Molecular Weight425.71 g/mol
Exact Mass424.05
IUPAC Name(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(N2CC[C@H](NCc3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C18H17Cl2F3N2.ClH/c19-14-4-1-12(17(20)9-14)10-24-15-7-8-25(11-15)16-5-2-13(3-6-16)18(21,22)23;/h1-6,9,15,24H,7-8,10-11H2;1H/t15-;/m0./s1
InChIKeyQJRDWJYQALNTAV-RSAXXLAASA-N
XLogP5.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride (CID 87635490) is (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride is Cl.FC(F)(F)c1ccc(N2CC[C@H](NCc3ccc(Cl)cc3Cl)C2)cc1.
What is the InChIKey of (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is QJRDWJYQALNTAV-RSAXXLAASA-N. The full InChI is InChI=1S/C18H17Cl2F3N2.ClH/c19-14-4-1-12(17(20)9-14)10-24-15-7-8-25(11-15)16-5-2-13(3-6-16)18(21,22)23;/h1-6,9,15,24H,7-8,10-11H2;1H/t15-;/m0./s1.
What are the key properties of (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride?
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 425.71 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 87635490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).