3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline

C14H20F2N2 — CID 63733954

IUPAC3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline
SMILESCC1CCCN(c2ccc(N)cc2C(F)F)CC1
InChIInChI=1S/C14H20F2N2/c1-10-3-2-7-18(8-6-10)13-5-4-11(17)9-12(13)14(15)16/h4-5,9-10,14H,2-3,6-8,17H2,1H3
InChIKeySKZQVJYAXMFTFA-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.83
Rot. Bonds2

About 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline

3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline (PubChem CID 63733954) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline
PubChem CID63733954
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline
SMILESCC1CCCN(c2ccc(N)cc2C(F)F)CC1
InChIInChI=1S/C14H20F2N2/c1-10-3-2-7-18(8-6-10)13-5-4-11(17)9-12(13)14(15)16/h4-5,9-10,14H,2-3,6-8,17H2,1H3
InChIKeySKZQVJYAXMFTFA-UHFFFAOYSA-N
XLogP3.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline (CID 63733954) is 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline is CC1CCCN(c2ccc(N)cc2C(F)F)CC1.
What is the InChIKey of 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline?
The InChIKey is SKZQVJYAXMFTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-10-3-2-7-18(8-6-10)13-5-4-11(17)9-12(13)14(15)16/h4-5,9-10,14H,2-3,6-8,17H2,1H3.
What are the key properties of 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline?
3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline has a molecular weight of 254.32 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline is sourced from PubChem (CID 63733954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).