(1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol

C6H11ClFNO — CID 134253032

IUPAC(1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol
SMILESO[C@@H]1CC[C@H](F)[C@@H](NCl)C1
InChIInChI=1S/C6H11ClFNO/c7-9-6-3-4(10)1-2-5(6)8/h4-6,9-10H,1-3H2/t4-,5+,6+/m1/s1
InChIKeyDOUALYPGOXKNOB-SRQIZXRXSA-N
MW167.61 g/mol
LogP0.98
Rot. Bonds1

About (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol

(1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol (PubChem CID 134253032) has the molecular formula C6H11ClFNO and a molecular weight of 167.61 g/mol. Its IUPAC name is (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol.

Molecular Properties

Compound Name(1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol
PubChem CID134253032
Molecular FormulaC6H11ClFNO
Molecular Weight167.61 g/mol
Exact Mass167.05
IUPAC Name(1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol
SMILESO[C@@H]1CC[C@H](F)[C@@H](NCl)C1
InChIInChI=1S/C6H11ClFNO/c7-9-6-3-4(10)1-2-5(6)8/h4-6,9-10H,1-3H2/t4-,5+,6+/m1/s1
InChIKeyDOUALYPGOXKNOB-SRQIZXRXSA-N
XLogP0.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.61
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Aminocyclohexanol
CID 11240459
3-Aminocyclohexanol, (1S,3S)-
CID 11788285
cis-3-Aminocyclohexanol hydrochloride
CID 12213490
3-Aminocyclohexan-1-ol hydrochloride
CID 19818424
3,5-Diamino-cyclohexanol
CID 5288384
(1S,3R)-3-aminocyclohexanol
CID 25630532
(1R,3S)-3-Aminocyclohexanol
CID 12213491
3-Amino-6-fluorocyclohexan-1-ol
CID 129881228
3,5-Diaminocyclohexan-1-ol
CID 4632239
(1R,3R)-3-aminocyclohexanol
CID 25630527
(1S,2S,6S)-2-(chloroamino)-6-fluorocyclohexan-1-ol
CID 135243577
3-Amino-4-fluorocyclohexan-1-ol
CID 134247599

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol?
The IUPAC name of (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol (CID 134253032) is (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol.
What is the SMILES notation for (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol?
The canonical SMILES for (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol is O[C@@H]1CC[C@H](F)[C@@H](NCl)C1.
What is the InChIKey of (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol?
The InChIKey is DOUALYPGOXKNOB-SRQIZXRXSA-N. The full InChI is InChI=1S/C6H11ClFNO/c7-9-6-3-4(10)1-2-5(6)8/h4-6,9-10H,1-3H2/t4-,5+,6+/m1/s1.
What are the key properties of (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol?
(1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol has a molecular weight of 167.61 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-(chloroamino)-4-fluorocyclohexan-1-ol is sourced from PubChem (CID 134253032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).