(3S)-3-bromo-1-chloro-2-fluorobutane

C4H7BrClF — CID 166684401

IUPAC(3S)-3-bromo-1-chloro-2-fluorobutane
SMILESC[C@H](Br)C(F)CCl
InChIInChI=1S/C4H7BrClF/c1-3(5)4(7)2-6/h3-4H,2H2,1H3/t3-,4?/m0/s1
InChIKeyPNJWVCVVCQZGTN-WUCPZUCCSA-N
MW189.45 g/mol
LogP2.35
Rot. Bonds2

About (3S)-3-bromo-1-chloro-2-fluorobutane

(3S)-3-bromo-1-chloro-2-fluorobutane (PubChem CID 166684401) has the molecular formula C4H7BrClF and a molecular weight of 189.45 g/mol. Its IUPAC name is (3S)-3-bromo-1-chloro-2-fluorobutane.

Molecular Properties

Compound Name(3S)-3-bromo-1-chloro-2-fluorobutane
PubChem CID166684401
Molecular FormulaC4H7BrClF
Molecular Weight189.45 g/mol
Exact Mass187.94
IUPAC Name(3S)-3-bromo-1-chloro-2-fluorobutane
SMILESC[C@H](Br)C(F)CCl
InChIInChI=1S/C4H7BrClF/c1-3(5)4(7)2-6/h3-4H,2H2,1H3/t3-,4?/m0/s1
InChIKeyPNJWVCVVCQZGTN-WUCPZUCCSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-chloropropane
CID 18175
(2S,3R)-1,3-dichloro-2,4-difluorobutane
CID 55301115
(2S,3S)-2,3-dibromobutane
CID 23270428
(6S)-3-bromo-1-chloro-6-fluoro-5-methyl-4-propyloctane
CID 166654896
(2S,3R)-3-bromo-1-fluoro-2-methylbutane
CID 174033682
1-chloro-1-fluoroethane;dichloromethane;methanol
CID 174297915
2-bromo-1-chloro-3-fluoropropane
CID 12759423
bis(1,1-dichloroethane);bis(1,2-dichloroethane)
CID 175329145
2,4-dichloro-1,1,1,3-tetrafluorobutane
CID 54422561
1,2-dibromoethane;1,1-dichloroethane;1,2-dichloroethane
CID 161263882
(2R)-1-bromo-3-chloro-2-methylpropane
CID 642183
(1R)-1-bromo-1-chloroethane
CID 96570687

Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1-chloro-2-fluorobutane?
The IUPAC name of (3S)-3-bromo-1-chloro-2-fluorobutane (CID 166684401) is (3S)-3-bromo-1-chloro-2-fluorobutane.
What is the SMILES notation for (3S)-3-bromo-1-chloro-2-fluorobutane?
The canonical SMILES for (3S)-3-bromo-1-chloro-2-fluorobutane is C[C@H](Br)C(F)CCl.
What is the InChIKey of (3S)-3-bromo-1-chloro-2-fluorobutane?
The InChIKey is PNJWVCVVCQZGTN-WUCPZUCCSA-N. The full InChI is InChI=1S/C4H7BrClF/c1-3(5)4(7)2-6/h3-4H,2H2,1H3/t3-,4?/m0/s1.
What are the key properties of (3S)-3-bromo-1-chloro-2-fluorobutane?
(3S)-3-bromo-1-chloro-2-fluorobutane has a molecular weight of 189.45 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1-chloro-2-fluorobutane is sourced from PubChem (CID 166684401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).