1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane

C14H18ClF3N2 — CID 116700942

IUPAC1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(c2cc(Cl)cc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C14H18ClF3N2/c1-13(2)9-20(5-3-4-19-13)12-7-10(14(16,17)18)6-11(15)8-12/h6-8,19H,3-5,9H2,1-2H3
InChIKeyFLTBZXRGQLGPBT-UHFFFAOYSA-N
MW306.76 g/mol
LogP3.94
Rot. Bonds1

About 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane

1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane (PubChem CID 116700942) has the molecular formula C14H18ClF3N2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
PubChem CID116700942
Molecular FormulaC14H18ClF3N2
Molecular Weight306.76 g/mol
Exact Mass306.11
IUPAC Name1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(c2cc(Cl)cc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C14H18ClF3N2/c1-13(2)9-20(5-3-4-19-13)12-7-10(14(16,17)18)6-11(15)8-12/h6-8,19H,3-5,9H2,1-2H3
InChIKeyFLTBZXRGQLGPBT-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 22345195
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 116700925
3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane
CID 64950782
1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107370824
1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpiperazine
CID 64926252
1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
CID 64943404
3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane
CID 64941714
1-(3-chloro-5-fluorophenyl)-3,3-diethyl-1,4-diazepane
CID 107370808
1-[3-chloro-5-(trifluoromethyl)phenyl]-5-ethyl-2,5-dimethylpiperazine
CID 116700921
3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane
CID 64948746
1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane
CID 64943692
3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane
CID 64948984

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane (CID 116700942) is 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane is CC1(C)CN(c2cc(Cl)cc(C(F)(F)F)c2)CCCN1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane?
The InChIKey is FLTBZXRGQLGPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2/c1-13(2)9-20(5-3-4-19-13)12-7-10(14(16,17)18)6-11(15)8-12/h6-8,19H,3-5,9H2,1-2H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane?
1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane has a molecular weight of 306.76 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 116700942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).