(3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine

C22H31ClFN — CID 137399777

IUPAC(3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(=C\C=C(/C)c1ccc(Cl)c(C(C)(C)F)c1)N(C)CCCC
InChIInChI=1S/C22H31ClFN/c1-8-9-14-25(7)21(16(2)3)13-10-17(4)18-11-12-20(23)19(15-18)22(5,6)24/h10-13,15H,2,8-9,14H2,1,3-7H3/b17-10+,21-13+
InChIKeyKXGAIQPDOVRGGI-RHMXTTPOSA-N
MW363.95 g/mol
LogP7.14
Rot. Bonds8

About (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine

(3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine (PubChem CID 137399777) has the molecular formula C22H31ClFN and a molecular weight of 363.95 g/mol. Its IUPAC name is (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine
PubChem CID137399777
Molecular FormulaC22H31ClFN
Molecular Weight363.95 g/mol
Exact Mass363.21
IUPAC Name(3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(=C\C=C(/C)c1ccc(Cl)c(C(C)(C)F)c1)N(C)CCCC
InChIInChI=1S/C22H31ClFN/c1-8-9-14-25(7)21(16(2)3)13-10-17(4)18-11-12-20(23)19(15-18)22(5,6)24/h10-13,15H,2,8-9,14H2,1,3-7H3/b17-10+,21-13+
InChIKeyKXGAIQPDOVRGGI-RHMXTTPOSA-N
XLogP7.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.95
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine (CID 137399777) is (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine is C=C(C)/C(=C\C=C(/C)c1ccc(Cl)c(C(C)(C)F)c1)N(C)CCCC.
What is the InChIKey of (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine?
The InChIKey is KXGAIQPDOVRGGI-RHMXTTPOSA-N. The full InChI is InChI=1S/C22H31ClFN/c1-8-9-14-25(7)21(16(2)3)13-10-17(4)18-11-12-20(23)19(15-18)22(5,6)24/h10-13,15H,2,8-9,14H2,1,3-7H3/b17-10+,21-13+.
What are the key properties of (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine?
(3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine has a molecular weight of 363.95 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-butyl-6-[4-chloro-3-(2-fluoropropan-2-yl)phenyl]-N,2-dimethylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 137399777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).