4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane

C14H18ClF2NS — CID 107456779

IUPAC4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2c(F)cc(CCl)cc2F)CCS1
InChIInChI=1S/C14H18ClF2NS/c1-14(2)3-4-18(5-6-19-14)13-11(16)7-10(9-15)8-12(13)17/h7-8H,3-6,9H2,1-2H3
InChIKeyOQSHKEBAXLDMMC-UHFFFAOYSA-N
MW305.82 g/mol
LogP4.43
Rot. Bonds2

About 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane

4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107456779) has the molecular formula C14H18ClF2NS and a molecular weight of 305.82 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107456779
Molecular FormulaC14H18ClF2NS
Molecular Weight305.82 g/mol
Exact Mass305.08
IUPAC Name4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2c(F)cc(CCl)cc2F)CCS1
InChIInChI=1S/C14H18ClF2NS/c1-14(2)3-4-18(5-6-19-14)13-11(16)7-10(9-15)8-12(13)17/h7-8H,3-6,9H2,1-2H3
InChIKeyOQSHKEBAXLDMMC-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.82
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
CID 107459832
4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane
CID 107458292
3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline
CID 107453113
1-[4-(chloromethyl)-2,6-difluorophenyl]-4-cyclopropylpiperazine
CID 63076892
2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
CID 107459844
1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine
CID 63219563
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
CID 107453127
[4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorophenyl]methanol
CID 63078105
4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane
CID 107458305
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
CID 107456630

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane (CID 107456779) is 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(c2c(F)cc(CCl)cc2F)CCS1.
What is the InChIKey of 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is OQSHKEBAXLDMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NS/c1-14(2)3-4-18(5-6-19-14)13-11(16)7-10(9-15)8-12(13)17/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane?
4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 305.82 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107456779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).