N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine

C19H24FN — CID 139541254

IUPACN-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine
SMILESC#C/C=C(\C=C(\C)CC)C1=CC(NCC2CC2)=C(F)CC1
InChIInChI=1S/C19H24FN/c1-4-6-16(11-14(3)5-2)17-9-10-18(20)19(12-17)21-13-15-7-8-15/h1,6,11-12,15,21H,5,7-10,13H2,2-3H3/b14-11-,16-6+
InChIKeyYJSRBMDRWKQEOP-XMURBJIESA-N
MW285.41 g/mol
LogP4.80
Rot. Bonds6

About N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine

N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 139541254) has the molecular formula C19H24FN and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine
PubChem CID139541254
Molecular FormulaC19H24FN
Molecular Weight285.41 g/mol
Exact Mass285.19
IUPAC NameN-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine
SMILESC#C/C=C(\C=C(\C)CC)C1=CC(NCC2CC2)=C(F)CC1
InChIInChI=1S/C19H24FN/c1-4-6-16(11-14(3)5-2)17-9-10-18(20)19(12-17)21-13-15-7-8-15/h1,6,11-12,15,21H,5,7-10,13H2,2-3H3/b14-11-,16-6+
InChIKeyYJSRBMDRWKQEOP-XMURBJIESA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine (CID 139541254) is N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine is C#C/C=C(\C=C(\C)CC)C1=CC(NCC2CC2)=C(F)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is YJSRBMDRWKQEOP-XMURBJIESA-N. The full InChI is InChI=1S/C19H24FN/c1-4-6-16(11-14(3)5-2)17-9-10-18(20)19(12-17)21-13-15-7-8-15/h1,6,11-12,15,21H,5,7-10,13H2,2-3H3/b14-11-,16-6+.
What are the key properties of N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine?
N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 285.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-fluoro-5-[(3E,5Z)-6-methylocta-3,5-dien-1-yn-4-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139541254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).