(E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine

C18H33ClFN — CID 138508670

IUPAC(E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine
SMILESC=CCC(CCC(CF)/C(N)=C(\Cl)CC)C(C)CCCC
InChIInChI=1S/C18H33ClFN/c1-5-8-10-14(4)15(9-6-2)11-12-16(13-20)18(21)17(19)7-3/h6,14-16H,2,5,7-13,21H2,1,3-4H3/b18-17+
InChIKeyYJXLIYPQHCLWQK-ISLYRVAYSA-N
MW317.92 g/mol
LogP6.19
Rot. Bonds12

About (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine

(E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine (PubChem CID 138508670) has the molecular formula C18H33ClFN and a molecular weight of 317.92 g/mol. Its IUPAC name is (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine.

Molecular Properties

Compound Name(E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine
PubChem CID138508670
Molecular FormulaC18H33ClFN
Molecular Weight317.92 g/mol
Exact Mass317.23
IUPAC Name(E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine
SMILESC=CCC(CCC(CF)/C(N)=C(\Cl)CC)C(C)CCCC
InChIInChI=1S/C18H33ClFN/c1-5-8-10-14(4)15(9-6-2)11-12-16(13-20)18(21)17(19)7-3/h6,14-16H,2,5,7-13,21H2,1,3-4H3/b18-17+
InChIKeyYJXLIYPQHCLWQK-ISLYRVAYSA-N
XLogP6.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.92
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-1-fluoro-7-methyl-5-propyldec-2-en-3-amine
CID 142833904
(Z)-2,3-dimethylnonadec-10-en-2-amine;hydrochloride
CID 87981433
3-[(Z)-hept-4-enyl]-9-methyl-10-propan-2-yltridec-1-en-2-amine
CID 130370025

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine?
The IUPAC name of (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine (CID 138508670) is (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine.
What is the SMILES notation for (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine?
The canonical SMILES for (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine is C=CCC(CCC(CF)/C(N)=C(\Cl)CC)C(C)CCCC.
What is the InChIKey of (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine?
The InChIKey is YJXLIYPQHCLWQK-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H33ClFN/c1-5-8-10-14(4)15(9-6-2)11-12-16(13-20)18(21)17(19)7-3/h6,14-16H,2,5,7-13,21H2,1,3-4H3/b18-17+.
What are the key properties of (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine?
(E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine has a molecular weight of 317.92 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-5-(fluoromethyl)-9-methyl-8-prop-2-enyltridec-3-en-4-amine is sourced from PubChem (CID 138508670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).