[1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid

C14H17BrF2N2O2 — CID 175196185

IUPAC[1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(CC1CN(c2cc(F)c(Br)cc2F)C1)NC(=O)O
InChIInChI=1S/C14H17BrF2N2O2/c1-14(2,18-13(20)21)5-8-6-19(7-8)12-4-10(16)9(15)3-11(12)17/h3-4,8,18H,5-7H2,1-2H3,(H,20,21)
InChIKeyXBCAPDSGVIGUOL-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.60
Rot. Bonds4

About [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid

[1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175196185) has the molecular formula C14H17BrF2N2O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175196185
Molecular FormulaC14H17BrF2N2O2
Molecular Weight363.20 g/mol
Exact Mass362.04
IUPAC Name[1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(CC1CN(c2cc(F)c(Br)cc2F)C1)NC(=O)O
InChIInChI=1S/C14H17BrF2N2O2/c1-14(2,18-13(20)21)5-8-6-19(7-8)12-4-10(16)9(15)3-11(12)17/h3-4,8,18H,5-7H2,1-2H3,(H,20,21)
InChIKeyXBCAPDSGVIGUOL-UHFFFAOYSA-N
XLogP3.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine
CID 107612888
4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 130302995
[1-[1-[4-(2-aminoethyl)-2,5-difluorophenyl]azetidin-3-yl]-2-methylpropan-2-yl]-methylcarbamic acid
CID 175202285
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
1-(4-bromo-2,5-difluorophenyl)piperidin-4-amine
CID 107613029
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
[1-[(3S)-1-(5-fluoro-9-oxoxanthen-3-yl)pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid
CID 175227377
N-[[1-(5-bromo-2,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 102854005
[6-tert-butyl-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 69001435
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid (CID 175196185) is [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid is CC(C)(CC1CN(c2cc(F)c(Br)cc2F)C1)NC(=O)O.
What is the InChIKey of [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is XBCAPDSGVIGUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2O2/c1-14(2,18-13(20)21)5-8-6-19(7-8)12-4-10(16)9(15)3-11(12)17/h3-4,8,18H,5-7H2,1-2H3,(H,20,21).
What are the key properties of [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 363.20 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-bromo-2,5-difluorophenyl)azetidin-3-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175196185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).