N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine

C14H18ClF3N2 — CID 65070888

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine
SMILESCN1CCCC(Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H18ClF3N2/c1-20-7-2-3-11(6-8-20)19-13-9-10(14(16,17)18)4-5-12(13)15/h4-5,9,11,19H,2-3,6-8H2,1H3
InChIKeyOGSITFUXKSOXAE-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.26
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine (PubChem CID 65070888) has the molecular formula C14H18ClF3N2 and a molecular weight of 306.76 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine
PubChem CID65070888
Molecular FormulaC14H18ClF3N2
Molecular Weight306.76 g/mol
Exact Mass306.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine
SMILESCN1CCCC(Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H18ClF3N2/c1-20-7-2-3-11(6-8-20)19-13-9-10(14(16,17)18)4-5-12(13)15/h4-5,9,11,19H,2-3,6-8H2,1H3
InChIKeyOGSITFUXKSOXAE-UHFFFAOYSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine (CID 65070888) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine is CN1CCCC(Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine?
The InChIKey is OGSITFUXKSOXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2/c1-20-7-2-3-11(6-8-20)19-13-9-10(14(16,17)18)4-5-12(13)15/h4-5,9,11,19H,2-3,6-8H2,1H3.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine has a molecular weight of 306.76 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine is sourced from PubChem (CID 65070888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).