2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol

C14H19ClF2N2O — CID 167865449

IUPAC2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCCN(CC(F)F)CC2)c1Cl
InChIInChI=1S/C14H19ClF2N2O/c15-14-11(3-1-4-12(14)20)9-18-5-2-6-19(8-7-18)10-13(16)17/h1,3-4,13,20H,2,5-10H2
InChIKeyNSMRVSNMGKEICR-UHFFFAOYSA-N
MW304.77 g/mol
LogP2.82
Rot. Bonds4

About 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol

2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol (PubChem CID 167865449) has the molecular formula C14H19ClF2N2O and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol
PubChem CID167865449
Molecular FormulaC14H19ClF2N2O
Molecular Weight304.77 g/mol
Exact Mass304.12
IUPAC Name2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCCN(CC(F)F)CC2)c1Cl
InChIInChI=1S/C14H19ClF2N2O/c15-14-11(3-1-4-12(14)20)9-18-5-2-6-19(8-7-18)10-13(16)17/h1,3-4,13,20H,2,5-10H2
InChIKeyNSMRVSNMGKEICR-UHFFFAOYSA-N
XLogP2.82
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol with MolForge

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Related Compounds

1-[(2,3-dichlorophenyl)methyl]azetidine
CID 131042479
2-fluoro-3-(pyrrolidin-1-ylmethyl)phenol
CID 68619301
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane
CID 126803303
1-[(2,6-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 22195534
1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide
CID 112652292
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
2-[4-[(3-amino-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107347588
(2R)-2-amino-1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 99718988
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
1-[(2-methylsulfanylphenyl)methyl]azetidine
CID 131107256

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol?
The IUPAC name of 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol (CID 167865449) is 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol.
What is the SMILES notation for 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol?
The canonical SMILES for 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol is Oc1cccc(CN2CCCN(CC(F)F)CC2)c1Cl.
What is the InChIKey of 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol?
The InChIKey is NSMRVSNMGKEICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF2N2O/c15-14-11(3-1-4-12(14)20)9-18-5-2-6-19(8-7-18)10-13(16)17/h1,3-4,13,20H,2,5-10H2.
What are the key properties of 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol?
2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol has a molecular weight of 304.77 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]phenol is sourced from PubChem (CID 167865449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).