3-fluoro-2-(4-propylazepan-1-yl)aniline

C15H23FN2 — CID 112740498

IUPAC3-fluoro-2-(4-propylazepan-1-yl)aniline
SMILESCCCC1CCCN(c2c(N)cccc2F)CC1
InChIInChI=1S/C15H23FN2/c1-2-5-12-6-4-10-18(11-9-12)15-13(16)7-3-8-14(15)17/h3,7-8,12H,2,4-6,9-11,17H2,1H3
InChIKeyMQJUBNCQVDPPRU-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.81
Rot. Bonds3

About 3-fluoro-2-(4-propylazepan-1-yl)aniline

3-fluoro-2-(4-propylazepan-1-yl)aniline (PubChem CID 112740498) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-fluoro-2-(4-propylazepan-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-2-(4-propylazepan-1-yl)aniline
PubChem CID112740498
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name3-fluoro-2-(4-propylazepan-1-yl)aniline
SMILESCCCC1CCCN(c2c(N)cccc2F)CC1
InChIInChI=1S/C15H23FN2/c1-2-5-12-6-4-10-18(11-9-12)15-13(16)7-3-8-14(15)17/h3,7-8,12H,2,4-6,9-11,17H2,1H3
InChIKeyMQJUBNCQVDPPRU-UHFFFAOYSA-N
XLogP3.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-propylazepan-1-yl)aniline?
The IUPAC name of 3-fluoro-2-(4-propylazepan-1-yl)aniline (CID 112740498) is 3-fluoro-2-(4-propylazepan-1-yl)aniline.
What is the SMILES notation for 3-fluoro-2-(4-propylazepan-1-yl)aniline?
The canonical SMILES for 3-fluoro-2-(4-propylazepan-1-yl)aniline is CCCC1CCCN(c2c(N)cccc2F)CC1.
What is the InChIKey of 3-fluoro-2-(4-propylazepan-1-yl)aniline?
The InChIKey is MQJUBNCQVDPPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-2-5-12-6-4-10-18(11-9-12)15-13(16)7-3-8-14(15)17/h3,7-8,12H,2,4-6,9-11,17H2,1H3.
What are the key properties of 3-fluoro-2-(4-propylazepan-1-yl)aniline?
3-fluoro-2-(4-propylazepan-1-yl)aniline has a molecular weight of 250.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-propylazepan-1-yl)aniline is sourced from PubChem (CID 112740498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).