N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine

C24H40FN — CID 143036997

IUPACN-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine
SMILESCCCN(CC)CC(C1=CC=CC(C(C)(C)F)=CC1)C1(C)CCCCC1
InChIInChI=1S/C24H40FN/c1-6-18-26(7-2)19-22(24(5)16-9-8-10-17-24)20-12-11-13-21(15-14-20)23(3,4)25/h11-13,15,22H,6-10,14,16-19H2,1-5H3
InChIKeyONZZYVQVGAEUGR-UHFFFAOYSA-N
MW361.59 g/mol
LogP6.87
Rot. Bonds8

About N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine

N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine (PubChem CID 143036997) has the molecular formula C24H40FN and a molecular weight of 361.59 g/mol. Its IUPAC name is N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine
PubChem CID143036997
Molecular FormulaC24H40FN
Molecular Weight361.59 g/mol
Exact Mass361.31
IUPAC NameN-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine
SMILESCCCN(CC)CC(C1=CC=CC(C(C)(C)F)=CC1)C1(C)CCCCC1
InChIInChI=1S/C24H40FN/c1-6-18-26(7-2)19-22(24(5)16-9-8-10-17-24)20-12-11-13-21(15-14-20)23(3,4)25/h11-13,15,22H,6-10,14,16-19H2,1-5H3
InChIKeyONZZYVQVGAEUGR-UHFFFAOYSA-N
XLogP6.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine?
The IUPAC name of N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine (CID 143036997) is N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine.
What is the SMILES notation for N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine?
The canonical SMILES for N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine is CCCN(CC)CC(C1=CC=CC(C(C)(C)F)=CC1)C1(C)CCCCC1.
What is the InChIKey of N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine?
The InChIKey is ONZZYVQVGAEUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN/c1-6-18-26(7-2)19-22(24(5)16-9-8-10-17-24)20-12-11-13-21(15-14-20)23(3,4)25/h11-13,15,22H,6-10,14,16-19H2,1-5H3.
What are the key properties of N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine?
N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine has a molecular weight of 361.59 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine is sourced from PubChem (CID 143036997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).