3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine

C27H38FN3 — CID 143065542

About 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine

3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine (PubChem CID 143065542) has the molecular formula C27H38FN3 and a molecular weight of 423.62 g/mol. Its IUPAC name is 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine
• PubChem CID: 143065542
• Molecular Formula: C27H38FN3
• Molecular Weight: 423.62 g/mol
• Exact Mass: 423.30
• IUPAC Name: 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine
• SMILES: [H]/N=C1\c2ccccc2CC1(c1ccc(C(C)(C)F)cc1)C(CC)CCNC(C)CCN
• InChI: InChI=1S/C27H38FN3/c1-5-21(15-17-31-19(2)14-16-29)27(18-20-8-6-7-9-24(20)25(27)30)23-12-10-22(11-13-23)26(3,4)28/h6-13,19,21,30-31H,5,14-18,29H2,1-4H3/b30-25+
• InChIKey: QVOHMUNHDIBQMT-QCWLDUFUSA-N
• XLogP: 5.50
• TPSA: 61.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine?

The IUPAC name of 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine (CID 143065542) is 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine.

What is the SMILES notation for 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine?

The canonical SMILES for 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine is [H]/N=C1\c2ccccc2CC1(c1ccc(C(C)(C)F)cc1)C(CC)CCNC(C)CCN.

What is the InChIKey of 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine?

The InChIKey is QVOHMUNHDIBQMT-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H38FN3/c1-5-21(15-17-31-19(2)14-16-29)27(18-20-8-6-7-9-24(20)25(27)30)23-12-10-22(11-13-23)26(3,4)28/h6-13,19,21,30-31H,5,14-18,29H2,1-4H3/b30-25+.

What are the key properties of 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine?

3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine has a molecular weight of 423.62 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-[2-[4-(2-fluoropropan-2-yl)phenyl]-3-imino-1H-inden-2-yl]pentyl]butane-1,3-diamine is sourced from PubChem (CID 143065542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).