3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline

C19H21F4N3 — CID 175200901

IUPAC3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline
SMILESCNc1ccc(N2CCCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1
InChIInChI=1S/C19H21F4N3/c1-24-15-5-8-18(17(20)13-15)26-10-2-9-25(11-12-26)16-6-3-14(4-7-16)19(21,22)23/h3-8,13,24H,2,9-12H2,1H3
InChIKeyCIQRVXRPPHOXBG-UHFFFAOYSA-N
MW367.39 g/mol
LogP4.60
Rot. Bonds3

About 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline

3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline (PubChem CID 175200901) has the molecular formula C19H21F4N3 and a molecular weight of 367.39 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline
PubChem CID175200901
Molecular FormulaC19H21F4N3
Molecular Weight367.39 g/mol
Exact Mass367.17
IUPAC Name3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline
SMILESCNc1ccc(N2CCCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1
InChIInChI=1S/C19H21F4N3/c1-24-15-5-8-18(17(20)13-15)26-10-2-9-25(11-12-26)16-6-3-14(4-7-16)19(21,22)23/h3-8,13,24H,2,9-12H2,1H3
InChIKeyCIQRVXRPPHOXBG-UHFFFAOYSA-N
XLogP4.60
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluoro-4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 71080668
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 19627015
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
3-chloro-N-methyl-4-pyrrolidin-1-ylaniline
CID 91677052
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride
CID 47002515
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
2-(azetidin-1-yl)-5-(trifluoromethyl)aniline
CID 58829519
1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
CID 168512748
4-fluoro-N-methyl-3-morpholin-4-ylaniline
CID 145213441
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)formamide
CID 64992307
2-N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
CID 177203884

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline?
The IUPAC name of 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline (CID 175200901) is 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline.
What is the SMILES notation for 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline?
The canonical SMILES for 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline is CNc1ccc(N2CCCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline?
The InChIKey is CIQRVXRPPHOXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3/c1-24-15-5-8-18(17(20)13-15)26-10-2-9-25(11-12-26)16-6-3-14(4-7-16)19(21,22)23/h3-8,13,24H,2,9-12H2,1H3.
What are the key properties of 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline?
3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline has a molecular weight of 367.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline is sourced from PubChem (CID 175200901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).