2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine

C16H23F3N4 — CID 89316423

IUPAC2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1ccc(C(F)(F)F)cc1NC1CCN([C@H]2CCNC2)CC1
InChIInChI=1S/C16H23F3N4/c17-16(18,19)11-1-2-14(20)15(9-11)22-12-4-7-23(8-5-12)13-3-6-21-10-13/h1-2,9,12-13,21-22H,3-8,10,20H2/t13-/m0/s1
InChIKeyOLWGUIZCFIKOLO-ZDUSSCGKSA-N
MW328.38 g/mol
LogP2.53
Rot. Bonds3

About 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine

2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 89316423) has the molecular formula C16H23F3N4 and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID89316423
Molecular FormulaC16H23F3N4
Molecular Weight328.38 g/mol
Exact Mass328.19
IUPAC Name2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1ccc(C(F)(F)F)cc1NC1CCN([C@H]2CCNC2)CC1
InChIInChI=1S/C16H23F3N4/c17-16(18,19)11-1-2-14(20)15(9-11)22-12-4-7-23(8-5-12)13-3-6-21-10-13/h1-2,9,12-13,21-22H,3-8,10,20H2/t13-/m0/s1
InChIKeyOLWGUIZCFIKOLO-ZDUSSCGKSA-N
XLogP2.53
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 89316423) is 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine is Nc1ccc(C(F)(F)F)cc1NC1CCN([C@H]2CCNC2)CC1.
What is the InChIKey of 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is OLWGUIZCFIKOLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23F3N4/c17-16(18,19)11-1-2-14(20)15(9-11)22-12-4-7-23(8-5-12)13-3-6-21-10-13/h1-2,9,12-13,21-22H,3-8,10,20H2/t13-/m0/s1.
What are the key properties of 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine?
2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 328.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 89316423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).