[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate

C14H17F3N2O3 — CID 91165580

IUPAC[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1CCCNCC1
InChIInChI=1S/C14H17F3N2O3/c15-14(16,17)22-12-4-2-11(3-5-12)10-21-13(20)19-8-1-6-18-7-9-19/h2-5,18H,1,6-10H2
InChIKeyRPMHXAKYMJXXQW-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.52
Rot. Bonds3

About [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate

[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate (PubChem CID 91165580) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
PubChem CID91165580
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1CCCNCC1
InChIInChI=1S/C14H17F3N2O3/c15-14(16,17)22-12-4-2-11(3-5-12)10-21-13(20)19-8-1-6-18-7-9-19/h2-5,18H,1,6-10H2
InChIKeyRPMHXAKYMJXXQW-UHFFFAOYSA-N
XLogP2.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate
CID 66720697
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
(4-tert-butylphenyl)methyl piperazine-1-carboxylate
CID 69141163
[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 90968325
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 66720556
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119415385
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729
[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720587

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate (CID 91165580) is [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate is O=C(OCc1ccc(OC(F)(F)F)cc1)N1CCCNCC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate?
The InChIKey is RPMHXAKYMJXXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c15-14(16,17)22-12-4-2-11(3-5-12)10-21-13(20)19-8-1-6-18-7-9-19/h2-5,18H,1,6-10H2.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 91165580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).