3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline

C15H22F2N2 — CID 65283617

IUPAC3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline
SMILESCC1(C)CCCN(c2ccc(N)cc2C(F)F)CC1
InChIInChI=1S/C15H22F2N2/c1-15(2)6-3-8-19(9-7-15)13-5-4-11(18)10-12(13)14(16)17/h4-5,10,14H,3,6-9,18H2,1-2H3
InChIKeyUTRLUEPWLMEBCH-UHFFFAOYSA-N
MW268.35 g/mol
LogP4.22
Rot. Bonds2

About 3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline

3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline (PubChem CID 65283617) has the molecular formula C15H22F2N2 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline
PubChem CID65283617
Molecular FormulaC15H22F2N2
Molecular Weight268.35 g/mol
Exact Mass268.18
IUPAC Name3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline
SMILESCC1(C)CCCN(c2ccc(N)cc2C(F)F)CC1
InChIInChI=1S/C15H22F2N2/c1-15(2)6-3-8-19(9-7-15)13-5-4-11(18)10-12(13)14(16)17/h4-5,10,14H,3,6-9,18H2,1-2H3
InChIKeyUTRLUEPWLMEBCH-UHFFFAOYSA-N
XLogP4.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 54.22
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-(4,4-dimethylazepan-1-yl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline (CID 65283617) is 3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline is CC1(C)CCCN(c2ccc(N)cc2C(F)F)CC1.
What is the InChIKey of 3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline?
The InChIKey is UTRLUEPWLMEBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2/c1-15(2)6-3-8-19(9-7-15)13-5-4-11(18)10-12(13)14(16)17/h4-5,10,14H,3,6-9,18H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline?
3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline has a molecular weight of 268.35 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline is sourced from PubChem (CID 65283617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).